(2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid

C30H28IN3O7 — CID 89128334

About (2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid

(2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid (PubChem CID 89128334) has the molecular formula C30H28IN3O7 and a molecular weight of 669.47 g/mol. Its IUPAC name is (2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid
• PubChem CID: 89128334
• Molecular Formula: C30H28IN3O7
• Molecular Weight: 669.47 g/mol
• Exact Mass: 669.10
• IUPAC Name: (2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid
• SMILES: COc1cc2c(cc1OC)CN(C(=O)Oc1ccc(C[C@H](NC(=O)c3ccccc3I)C(=O)O)cc1)C(CC#N)C2
• InChI: InChI=1S/C30H28IN3O7/c1-39-26-15-19-14-21(11-12-32)34(17-20(19)16-27(26)40-2)30(38)41-22-9-7-18(8-10-22)13-25(29(36)37)33-28(35)23-5-3-4-6-24(23)31/h3-10,15-16,21,25H,11,13-14,17H2,1-2H3,(H,33,35)(H,36,37)/t21?,25-/m0/s1
• InChIKey: SYFBUNXJBZMQNX-QBGQUKIHSA-N
• XLogP: 4.57
• TPSA: 138.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.47
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid (CID 89128334) is (2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid is COc1cc2c(cc1OC)CN(C(=O)Oc1ccc(C[C@H](NC(=O)c3ccccc3I)C(=O)O)cc1)C(CC#N)C2.

What is the InChIKey of (2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid?

The InChIKey is SYFBUNXJBZMQNX-QBGQUKIHSA-N. The full InChI is InChI=1S/C30H28IN3O7/c1-39-26-15-19-14-21(11-12-32)34(17-20(19)16-27(26)40-2)30(38)41-22-9-7-18(8-10-22)13-25(29(36)37)33-28(35)23-5-3-4-6-24(23)31/h3-10,15-16,21,25H,11,13-14,17H2,1-2H3,(H,33,35)(H,36,37)/t21?,25-/m0/s1.

What are the key properties of (2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid?

(2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid has a molecular weight of 669.47 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid is sourced from PubChem (CID 89128334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).